(4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

C29H33FN2O3S — CID 135332589

IUPAC(4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(Cc2ccc(F)cc2)C[C@H]3C(C)C)cc1
InChIInChI=1S/C29H33FN2O3S/c1-4-36(34,35)26-12-7-21(8-13-26)16-31-29(33)23-9-14-27-24(15-23)18-32(19-28(27)20(2)3)17-22-5-10-25(30)11-6-22/h5-15,20,28H,4,16-19H2,1-3H3,(H,31,33)/t28-/m0/s1
InChIKeyOSRJSZLRVOVULE-NDEPHWFRSA-N
MW508.66 g/mol
LogP5.30
Rot. Bonds8

About (4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

(4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 135332589) has the molecular formula C29H33FN2O3S and a molecular weight of 508.66 g/mol. Its IUPAC name is (4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID135332589
Molecular FormulaC29H33FN2O3S
Molecular Weight508.66 g/mol
Exact Mass508.22
IUPAC Name(4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(Cc2ccc(F)cc2)C[C@H]3C(C)C)cc1
InChIInChI=1S/C29H33FN2O3S/c1-4-36(34,35)26-12-7-21(8-13-26)16-31-29(33)23-9-14-27-24(15-23)18-32(19-28(27)20(2)3)17-22-5-10-25(30)11-6-22/h5-15,20,28H,4,16-19H2,1-3H3,(H,31,33)/t28-/m0/s1
InChIKeyOSRJSZLRVOVULE-NDEPHWFRSA-N
XLogP5.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 150940872
(1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 146193493
(4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 146193497
4-benzyl-N-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843841
3-(butan-2-ylsulfamoyl)-N-[(4-fluorophenyl)methyl]benzamide
CID 109062897
methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate
CID 152574951
6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid
CID 158799865
ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate
CID 153327514
N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 129034940
4-fluoro-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 759573
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide
CID 174934667
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-5-carboxamide
CID 130432920

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of (4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 135332589) is (4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for (4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for (4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(Cc2ccc(F)cc2)C[C@H]3C(C)C)cc1.
What is the InChIKey of (4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is OSRJSZLRVOVULE-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H33FN2O3S/c1-4-36(34,35)26-12-7-21(8-13-26)16-31-29(33)23-9-14-27-24(15-23)18-32(19-28(27)20(2)3)17-22-5-10-25(30)11-6-22/h5-15,20,28H,4,16-19H2,1-3H3,(H,31,33)/t28-/m0/s1.
What are the key properties of (4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
(4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 508.66 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-fluorophenyl)methyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 135332589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).